[molpro-user] An illegal file number error with LUCCSD(T)
Klaus Doll
doll at theochem.uni-stuttgart.de
Thu May 4 10:09:36 CEST 2017
Dear Bradley,
I can reproduce the error with release Molpro2015.1.19. It seems to be
fixed in the development version,
where this input finishes properly (attached).
Best wishes,
Klaus
Below the last lines of the output
(Molpro built with gfortran, f371dff9ed799dd23b551ebf7bbbff3e5669c6e8
from 3 May 2017, no changes to CONFIG,
ran on 1 core) :
END OF GEOMETRY OPTIMIZATION.
Current geometry (xyz format, in Angstrom)
6
DF-LUCCSD(T)/AUG-CC-PVDZ ENERGY=-189.79129341
C -1.2117971209 0.1194902396 -0.0000000000
H -1.9437665762 -0.7047244123 -0.0000000000
H -1.3039799369 0.7353042101 0.9094176796
H -1.3039799369 0.7353042101 -0.9094176796
O 0.0963143956 -0.5350467359 0.0000000000
O 1.0622476474 0.3896277423 -0.0000000000
**********************************************************************************************************************************
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 30.39 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0 H01
AOSYM SMH MOLCAS OPER
2 8 3.73 700 1000 520
2100 5600 6300 6301 6300(1)
GEOM BASIS MCVARS
RHF GINFO DOMAINS TRIPL DOMAINS
PROGRAMS * TOTAL OPTG LUCCSD(T) HF INT
CPU TIMES * 8475.16 8414.72 58.45 1.68 0.12
REAL TIME * 9081.17 SEC
DISK USED * 500.07 MB
**********************************************************************************************************************************
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Occupation numbers read from record 2100.2 Type=RHF/RHF (state 1.1)
Orbital energies read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Redundancy group numbers read from rec 2100.2 Type=RHF/RHF (state 1.1)
DF-LUCCSD(T)/aug-cc-pVDZ//DF-LUCCSD(T)/aug-cc-pVDZ energy=
-189.791293408952
OPTG(LUCCSD(T)) LUCCSD(T) DF-HF
-189.79129341 -189.79035281 -189.22590902
**********************************************************************************************************************************
Molpro calculation terminated
-------------- next part --------------
Primary working directories : /scr/linux24_i1/doll/run
Secondary working directories : /scr/linux24_i1/doll/run
Wavefunction directory : /home/linux24_i1/doll/wfu/
Main file repository : /scr/linux24_i1/doll/run/
SHA1 : f371dff9ed799dd23b551ebf7bbbff3e5669c6e8
NAME : 2099.9.f371dff
ARCHNAME : linux/x86_64
FC : /usr/bin/gfortran
BLASLIB : -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core
id : doll
Nodes nprocs
linux24 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,title
memory,400,m
basis=aug-cc-pVDZ
mass,iso
geomtyp=xyz
symmetry,nosym
geometry={
6 ! Number of atoms
CH3O2
C -1.2056618237 0.1162405246 0.0000000000
H -1.9320972397 -0.6925123421 0.0000000000
H -1.2968319958 0.7268207371 0.8953434886
H -1.2968319958 0.7268207371 -0.8953434886
O 0.0863529130 -0.5235535163 0.0000000000
O 1.0401086142 0.3861391136 0.0000000000
}
gthresh,optgrad=1.d-5,optenerg=1.d-7,energy=1.d-7
WF,25,2,1
df-hf;MAXIT=200
df-luccsd(t)
optg
Variables initialized (894), CPU time= 0.01 sec
Commands initialized (725), CPU time= 0.01 sec, 589 directives.
Default parameters read. Elapsed time= 0.05 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2099.9 linked May 3 2017 15:36:27
**********************************************************************************************************************************
LABEL * title
64 bit serial version DATE: 03-May-17 TIME: 15:36:53
**********************************************************************************************************************************
SHA1: f371dff9ed799dd23b551ebf7bbbff3e5669c6e8
**********************************************************************************************************************************
Variable memory set to 400000000 words, buffer space
SETTING BASIS = AUG-CC-PVDZ
Using masses of most abundant isotopes
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZSYMEL=NOSYM
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-07 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-05
OPTENERG= 1.00D-07 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
PRINTORB= 3.00D-01
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry H S aug-cc-pVDZ selected for orbital group 2
Library entry H P aug-cc-pVDZ selected for orbital group 2
Library entry O S aug-cc-pVDZ selected for orbital group 3
Library entry O P aug-cc-pVDZ selected for orbital group 3
Library entry O D aug-cc-pVDZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -2.278370646 0.219662756 0.000000000
2 H 1.00 -3.651134629 -1.308658664 0.000000000
3 H 1.00 -2.450657302 1.373492135 1.691953981
4 H 1.00 -2.450657302 1.373492135 -1.691953981
5 O 8.00 0.163183356 -0.989372757 0.000000000
6 O 8.00 1.965520421 0.729697171 0.000000000
Bond lengths in Bohr (Angstrom)
1-2 2.054324054 1-3 2.055167439 1-4 2.055167439 1-5 2.724509646 5-6 2.490706790
( 1.087101473) ( 1.087547773) ( 1.087547773) ( 1.441748416) ( 1.318025272)
Bond angles
1-5-6 110.01036462 2-1-3 111.20206072 2-1-4 111.20206072 2-1-5 105.58651706
3-1-4 110.82660656 3-1-5 108.92108614 4-1-5 108.92108614
NUCLEAR CHARGE: 25
NUMBER OF PRIMITIVE AOS: 144
NUMBER OF SYMMETRY AOS: 138
NUMBER OF CONTRACTIONS: 96 ( 96A )
NUMBER OF CORE ORBITALS: 3 ( 3A )
NUMBER OF VALENCE ORBITALS: 15 ( 15A )
NUCLEAR REPULSION ENERGY 75.06256839
Eigenvalues of metric
1 0.608E-03 0.746E-03 0.786E-03 0.817E-03 0.179E-02 0.273E-02 0.379E-02 0.413E-02
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 30.39 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.28 0.12
REAL TIME * 8.64 SEC
DISK USED * 30.76 MB
**********************************************************************************************************************************
PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 13+ 12- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN)
Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 279
Orbital guess generated from atomic densities. Full valence occupancy: 18
Using density fitting in orbital guess
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-14 THRAO_EXCH= 1.0D-12 THRMO= 1.0D-11 THRPROD= 1.0D-11 THRASM= 1.0D-11
THR2HLF= 1.0D-11
Molecular orbital dump at record 2100.2
Initial alpha occupancy: 13
Initial beta occupancy: 12
Wave function symmetry: 1
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) ORB.
1 0.000D+00 0.000D+00 -189.13587234 284.904482 -1.67416 -0.30869 0.00000 0 0.1 0.2 start
2 0.000D+00 0.760D-02 -189.19549610 287.783437 -1.25137 0.13021 0.00000 1 0.1 0.3 diag,B
3 0.870D-02 0.341D-02 -189.20722094 287.531301 -1.24020 0.04833 0.00000 2 0.1 0.4 diag,B
4 0.382D-02 0.116D-02 -189.21370457 287.626020 -1.13159 0.11756 0.00000 3 0.1 0.5 diag,B
5 0.222D-02 0.795D-03 -189.21770719 287.666497 -1.06979 0.15289 0.00000 4 0.1 0.6 diag,B
6 0.130D-02 0.605D-03 -189.22207752 287.684395 -1.00115 0.19215 0.00000 5 0.1 0.7 diag,B
7 0.147D-02 0.462D-03 -189.22558532 287.715383 -0.92901 0.22303 0.00000 6 0.1 0.8 fixocc
8 0.208D-02 0.192D-03 -189.22580189 287.743547 -0.91452 0.22990 0.00000 7 0.1 0.9 diag,B
9 0.436D-03 0.129D-03 -189.22589635 287.735334 -0.90374 0.22851 0.00000 8 0.1 1.0 diag,B
10 0.521D-03 0.602D-04 -189.22590165 287.739999 -0.90796 0.22788 0.00000 9 0.1 1.1 orth
11 0.216D-03 0.445D-04 -189.22590889 287.737712 -0.90681 0.22698 0.00000 9 0.1 1.1 diag,B
12 0.113D-03 0.533D-05 -189.22590896 287.737384 -0.90713 0.22682 0.00000 9 0.1 1.2 diag,B
13 0.161D-04 0.375D-05 -189.22590901 287.737248 -0.90702 0.22676 -0.00000 9 0.1 1.3 diag,B
14 0.134D-04 0.146D-05 -189.22590902 287.737249 -0.90705 0.22679 0.00000 9 0.1 1.4 diag,B
15 0.448D-05 0.370D-06 -189.22590902 287.737275 -0.90704 0.22679 0.00000 9 0.1 1.5 diag,B
16 0.135D-05 0.116D-06 -189.22590902 287.737274 -0.90703 0.22679 0.00000 9 0.1 1.6 diag,B
17 0.492D-06 0.320D-07 -189.22590902 287.737274 -0.90703 0.22679 -0.00000 0 0.1 1.7 orth
Final alpha occupancy: 13
Final beta occupancy: 12
!RHF STATE 1.1 Energy -189.225909020624
Nuclear energy 75.06256839
One-electron energy -408.15711462
Two-electron energy 143.86863721
Virial quotient -1.00092406
!RHF STATE 1.1 Dipole moment -0.90703306 0.22679198 -0.00000000
Dipole moment /Debye -2.30529708 0.57640995 -0.00000000
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.666336 -20.662431 -11.302545 -1.544246 -1.171618 -0.934758 -0.697476 -0.686049 -0.679686 -0.563939
11.1 12.1 13.1 14.1 15.1
-0.533274 -0.482428 -0.570266 0.034089 0.055425
HOMO 13.1 -0.570266 = -15.5177eV
LUMO 14.1 0.034089 = 0.9276eV
LUMO-HOMO 0.604355 = 16.4453eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 30.39 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 3.14 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 1.95 1.68 0.12
REAL TIME * 10.56 SEC
DISK USED * 38.34 MB
**********************************************************************************************************************************
SETTING MAXIT = 200.00000000
Input parameters for LOCAL:
LOCAL = 5.000000
THRLOC = -1.000000
PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Density fitting coupled cluster methods (ITF), W. Gyorffy, 2015
Local implementation by Y. Liu and H.-J. Werner, 2009
Setting use_dist= 1
Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 285
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 3 ( 3 )
Number of closed-shell orbitals: 9 ( 9 )
Number of active orbitals: 1 ( 1 )
Number of external orbitals: 83 ( 83 )
Options for lccsd:
local= 4
itripl= 1
iopdom= 5
isdom= 2
i3ext= 3
i4ext= 1
Using operators K(Cij)
icfit_3ext= 2 icfit_4ext= 2
locfit_ccsd= 0 locfit_2ext= 0 locfit_3ext= 0 locfit_4ext= 0 locfit=-1
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Local correlation treatment
===========================
LOCAL=5 IBASO=0 NONORM=0 IDLCOR=2 KEEPCORE=0 SKIPD=3 LOCSNG= 0 LOCMUL=0 CANBLK=0 SHELLPERM=F
Thresholds:
THRLOC= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check)
THRGAP= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check)
THRLOCT= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check of triples)
THRGAPT= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check of triples)
THRORB= 1.00D-06 (Norm of projected orbitals)
THRMP2= 1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.980 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400 CHGMIN_PAIRS= 0.200 MERGEDOM=0 CANBLK=0
Weak and distant pair selection criteria:
RCLOSE= 1.000 RWEAK= 3.000 RDIST= 8.000 RVDIST=15.000 KEEPCLS=0 KEEPCLS_3EXT=0 MP4CLS=0
Options for approximating pair-single interactions: JEDOM= 0 RMAX3X= 0.000 SKIPGE=0
Open shell orbital 13.1 in localization group 2
Pipek-Mezey localisation finished (npass= 8 nrot= 224 Thresh= 0.10D-08 CPU= 0.00 sec)
Ordering localized MOs according to charge centroids
Generating projected atomic orbitals
Deleting projected core orbital 1.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 51.1 (O 1s) Norm= 0.16D-02
Deleting projected core orbital 74.1 (O 1s) Norm= 0.15D-02
Ranking of atoms according to Loewdin charges
Orbital domains
Orb. Atom Charge Crit.
4.1 1 C 1.08 0.000
2 H 0.70 0.995
5.1 1 C 1.09 0.000
4 H 0.70 0.994
6.1 1 C 1.09 0.000
3 H 0.70 0.994
7.1 5 O 1.35 0.000
1 C 0.52 0.996
8.1 5 O 1.64 0.995
9.1 5 O 1.59 0.946
6 O 0.30 0.994
10.1 6 O 1.00 0.000
5 O 0.96 0.998
11.1 6 O 1.87 0.988
12.1 6 O 1.74 0.999
13.1 6 O 1.69 0.857
5 O 0.29 0.995
Active domain: 5 O 6 O
Number of strong pairs: 33
Number of close pairs: 16 Rmin= 2.491
Number of weak pairs: 6 Rmin= 4.274
Merging active PAO domains for singles
Average pair domain sizes: 51 (strong pairs: 43, close pairs: 66, weak pairs: 53, distant pairs: 0)
Number of redundant orbitals: 12
Largest S-eigenvalue of redundant functions: 0.8922D-06 Pair: 39 Symmetry: 1
Smallest S-eigenvalue of domains 0.1463D-05 Pair: 18 Symmetry: 1
United MP2 domains: min= 93 max= 93 average= 93
United LUCCSD domains: min= 44 max= 93 average= 71
Number of correlated orbitals in LUCCSD: 10
Total United LUCCSD domain size: 93
CPU-time for pair domains: 0.09 SEC
Distance criteria for operator lists: RMAXJ= 8.00 RMAXK= 8.00 RMAXL= 15.00
Distance criteria for operator domains: RDOMJ= 0.00 RDOMK= 8.00
Using operator domains: iopdom=5 sdom=2 kextyp=0 triptyp=2
Number of orbital pairs: 55
Length of K(kl) list: 55
Number of operators K(kl): 55 ( 3.36 MB) Domain sizes: min= 66 max= 93 average= 89
Number of operators J(kl): 55 ( 1.69 MB) Domain sizes: min= 44 max= 93 average= 62
Number of y,z intermediates: 88
Number of operators J/K(E): 88 ( 4.30 MB) Domain sizes: min= 44 max= 93 average= 63
Number of orbital triples: 159 Number of 3-external CSFS: 41781472
Triples domains: min= 23 max= 85 average= 61
United T domains: min= 67 max= 94 average= 89
Triples per orbital: min= 27 max= 48 average= 39
File size for 4-external integrals using center quadruplets: 63.424 MB
Number of N-1 electron functions: 19
Number of N-2 electron functions: 171
Number of singly external CSFs: 635
Number of doubly external CSFs: 396697
Total number of CSFs: 397332
Number of correlated orbitals: 10
Number of weak pair functions: 6 (treated by MP2)
Number of strong pair functions: 33
Total number of pair functions: 55
Number of singly external local CSFs: 345
Number of doubly external local CSFs: 151920 (all pairs) 134424 (strong pairs) 17496 (weak pairs)
Total number of local CSFs: 152266 (all pairs) 134770 (strong pairs)
Using 3-external integrals
File size for 3-external integrals using MO/center triples: 32.979 MB
Memory available: 399912632 words
Memory left for 3ext caching: 397617321 words
Minimum memory for triples: 2170203 words
Used memory for triples: 19494519 words
caching ratio 3-ext integrals: 100.0%
minimal number of LMOs cached: 10
estimated number of LMOs cached: 10
AO-basis loaded. Number of functions: 96
Fitting-basis AUG-CC-PVDZ-MP2F loaded for 0-2-external integrals.
Number of fitting functions: 285
CPU time for 2-ext exchange integrals 0.09 sec, Elapsed time= 0.10 sec
Using incore algorithm in dfasmbl_coul, locfit=0
CPU time for 2-ext Coulomb integrals 0.06 sec, Elapsed time= 0.08 sec
CPU time for DF-2ext transformation (total) 0.15 sec, Elapsed time= 0.18 sec
Local fitting disabled for 3-ext integrals
Fitting-basis AUG-CC-PVDZ-MP2F loaded for 3-external integrals.
Number of fitting functions: 285
CPU time for DF-3ext transformations 0.97 sec, Elapsed time= 9.90 sec (including assembly of 3ext integrals)
Fitting-basis AUG-CC-PVDZ-MP2F loaded for 4-external integrals.
Number of fitting functions: 285
Distributing 4-ext file on two disks: 4067968 4245126 8313094
CPU time for DF-4ext transformations 0.44 sec, Elapsed time= 0.48 sec
Reference energy: -189.22590902
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.14566237 -0.50535745 -189.73126647 -0.50535745 -0.00621152 0.45D-04 0.20D-02 1 1 1.85
2 1.15104566 -0.51313379 -189.73904281 -0.00777634 -0.00030699 0.29D-05 0.11D-03 2 2 1.93
3 1.15016523 -0.51164916 -189.73755818 0.00148463 -0.00009092 0.15D-06 0.35D-04 3 3 2.01
4 1.15018824 -0.51166476 -189.73757378 -0.00001560 -0.00000111 0.22D-07 0.43D-06 4 4 2.09
5 1.15023052 -0.51170972 -189.73761874 -0.00004496 -0.00000005 0.67D-08 0.18D-07 5 5 2.17
6 1.15023252 -0.51170846 -189.73761748 0.00000127 -0.00000001 0.51D-09 0.21D-08 6 6 2.27
7 1.15023387 -0.51170980 -189.73761882 -0.00000135 -0.00000000 0.54D-10 0.62D-10 6 1 2.37
8 1.15023396 -0.51170985 -189.73761887 -0.00000004 -0.00000000 0.43D-11 0.15D-11 6 2 2.45
9 1.15023394 -0.51170980 -189.73761882 0.00000005 -0.00000000 0.50D-12 0.95D-13 6 3 2.58
10 1.15023395 -0.51170980 -189.73761882 0.00000000 -0.00000000 0.39D-13 0.61D-14 6 4 2.67
Spin contamination <S**2-Sz**2-Sz> 0.00283148
Norm of t1 vector: 0.04560185 S-energy: -0.00410434 T1 diagnostic: 0.00089790
Norm of t2 vector: 0.38490832 P-energy: -0.50760546
Alpha-Beta: -0.37863929
Alpha-Alpha: -0.06702435
Beta-Beta: -0.06194183
MP2 energy of close+weak+distant pairs -0.01829092
Reference energy -189.225909020624
Correlation energy -0.511709799672
!RHF-LRMP2 STATE 1.2 Energy -189.737618820296
Starting LUCCSD calculation
Reference energy: -189.22590902
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.15733459 -0.50632029 -189.73222931 -0.50632029 -0.01612279 0.53D-02 0.28D-02 1 1 3.54
2 1.17170304 -0.51876624 -189.74467526 -0.01244596 -0.00229551 0.59D-03 0.53D-03 2 2 4.41
3 1.17903423 -0.52162268 -189.74753171 -0.00285644 -0.00090595 0.61D-03 0.12D-03 3 3 5.29
4 1.19145492 -0.52589815 -189.75180717 -0.00427546 -0.00054337 0.36D-03 0.71D-04 4 4 6.15
5 1.20186164 -0.52771311 -189.75362213 -0.00181496 -0.00023059 0.18D-03 0.24D-04 5 5 7.03
6 1.21293605 -0.52889419 -189.75480321 -0.00118109 -0.00008907 0.73D-04 0.77D-05 6 6 7.88
7 1.21903885 -0.52955051 -189.75545953 -0.00065632 -0.00001562 0.12D-04 0.16D-05 6 1 8.74
8 1.22057285 -0.52958122 -189.75549024 -0.00003071 -0.00000225 0.10D-05 0.42D-06 6 2 9.61
9 1.22042152 -0.52955069 -189.75545972 0.00003053 -0.00000025 0.66D-07 0.62D-07 6 3 10.48
10 1.22057954 -0.52956584 -189.75547486 -0.00001515 -0.00000011 0.40D-07 0.24D-07 6 5 11.35
11 1.22067852 -0.52956467 -189.75547369 0.00000117 -0.00000002 0.82D-08 0.41D-08 6 6 12.22
12 1.22072020 -0.52957045 -189.75547947 -0.00000577 -0.00000000 0.12D-08 0.12D-08 6 4 13.08
13 1.22072994 -0.52957144 -189.75548046 -0.00000099 -0.00000000 0.23D-09 0.23D-09 6 1 13.95
14 1.22072677 -0.52957125 -189.75548027 0.00000019 -0.00000000 0.83D-10 0.72D-10 6 4 14.79
15 1.22072446 -0.52957108 -189.75548010 0.00000018 -0.00000000 0.27D-10 0.25D-10 6 2 15.67
16 1.22072206 -0.52957068 -189.75547970 0.00000040 -0.00000000 0.24D-11 0.27D-11 6 3 16.55
17 1.22072185 -0.52957063 -189.75547965 0.00000005 -0.00000000 0.23D-12 0.46D-12 6 6 17.40
18 1.22072166 -0.52957057 -189.75547959 0.00000007 -0.00000000 0.70D-13 0.18D-12 6 5 18.26
19 1.22072173 -0.52957057 -189.75547960 -0.00000001 -0.00000000 0.88D-14 0.32D-13 6 1 19.13
Spin contamination <S**2-Sz**2-Sz> 0.00329881
Norm of t1 vector: 0.21474378 S-energy: -0.00467201 T1 diagnostic: 0.03054182
Norm of t2 vector: 0.41785983 P-energy: -0.52489857
Alpha-Beta: -0.41381729
Alpha-Alpha: -0.05665263
Beta-Beta: -0.05442865
ENTERING LOCAL TRIPLES SECTION
including close pair MP2 amplitudes in Wijk
computing T2S/ST2S on-the-fly
Memory available: 396629092 words
Memory left for 3ext caching: 395843179 words
Minimum memory for triples: 660805 words
Used memory for triples: 17985121 words
caching ratio 3-ext integrals: 100.0%
minimal number of LMOs cached: 10
estimated number of LMOs cached: 10
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011831 -0.00347824 2.27
20% finished 0.00013438 -0.00419092 5.48
30% finished 0.00030020 -0.00513968 12.09
40% finished 0.00067182 -0.00661160 18.61
50% finished 0.00067216 -0.00757375 23.96
60% finished 0.00128047 -0.01138507 27.21
70% finished 0.00174073 -0.01367556 29.37
80% finished 0.00191999 -0.01540942 31.05
90% finished 0.00190781 -0.01606434 36.64
100% finished 0.00239720 -0.01897950 39.26
percentage hits 3ext-integral memory caching: 99.5 % (blocks), 99.5 % (words)
percentage disk reads 3ext-integrals : 0.5 % (words), overall: 32.979 MB
(1) Triples without internal-internal couplings:
CPU time for local triples(1): 39.26 sec
Memory used: 19310288 words
etrip=
Total MP2 weak+close+distant pair -0.002487528929
RESULTS
=======
LUCCSD strong pair energy -0.524898566949
LMP2 close pair energy -0.015803390141
LMP2 weak pair energy -0.002487528929
Reference energy -189.225909020624
LUCCSD correlation energy -0.547861493651
!LUCCSD total energy -189.773770514275
LUCCSD[T0] correlation energy -0.566840993477 triples contribution= -0.018979499826
LUCCSD[T0] total energy -189.792750014102
LUCCSD(T0) correlation energy -0.564443792526 triples contribution= -0.016582298875
!LUCCSD(T0) total energy -189.790352813151
Program statistics:
Available memory: 399999987
Available memory in lrmp2: 399912735
Max. memory used in lrmp2: 1909398
Min. memory needed in lrmp2: 1390140
Available memory in luccsd: 399790212
Max. memory used in luccsd: 1772275
Min. memory needed in luccsd: 1583385
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 30.39 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 3.14 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL LUCCSD(T) HF INT
CPU TIMES * 60.44 58.45 1.68 0.12
REAL TIME * 80.02 SEC
DISK USED * 433.52 MB
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
*** Long output written to logfile /home/linux24_i1/doll/Molpro-questions/welch17apr17luccsdt/from-mailing-list-O3.log ***
Geometry optimization using default procedure for command DF-LUCCSD(T)
Geometry written to block 1 of record 700
Generated 8 symmetrical displacements
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011829 -0.00347821 2.34
20% finished 0.00013436 -0.00419078 5.56
30% finished 0.00030032 -0.00513922 12.18
40% finished 0.00067188 -0.00661083 18.68
50% finished 0.00067221 -0.00757303 24.11
60% finished 0.00128046 -0.01138445 27.37
70% finished 0.00174074 -0.01367512 29.53
80% finished 0.00192001 -0.01540917 31.20
90% finished 0.00190782 -0.01606410 36.78
100% finished 0.00239724 -0.01897947 39.40
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011833 -0.00347837 2.29
20% finished 0.00013440 -0.00419120 5.49
30% finished 0.00030007 -0.00514032 12.13
40% finished 0.00067175 -0.00661262 18.64
50% finished 0.00067209 -0.00757472 24.03
60% finished 0.00128048 -0.01138595 27.31
70% finished 0.00174072 -0.01367625 29.46
80% finished 0.00191995 -0.01540993 31.13
90% finished 0.00190779 -0.01606486 36.74
100% finished 0.00239714 -0.01897980 39.36
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011830 -0.00347851 2.28
20% finished 0.00013445 -0.00419141 5.48
30% finished 0.00030037 -0.00514066 12.18
40% finished 0.00067184 -0.00661278 18.76
50% finished 0.00067216 -0.00757486 24.19
60% finished 0.00127995 -0.01138497 27.45
70% finished 0.00173991 -0.01367470 29.57
80% finished 0.00191908 -0.01540823 31.23
90% finished 0.00190694 -0.01606307 36.80
100% finished 0.00239612 -0.01897770 39.41
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011832 -0.00347810 2.25
20% finished 0.00013432 -0.00419061 5.43
30% finished 0.00030003 -0.00513894 12.05
40% finished 0.00067181 -0.00661073 18.57
50% finished 0.00067217 -0.00757299 23.96
60% finished 0.00128104 -0.01138557 27.22
70% finished 0.00174160 -0.01367683 29.36
80% finished 0.00192095 -0.01541105 31.02
90% finished 0.00190874 -0.01606607 36.59
100% finished 0.00239835 -0.01898177 39.20
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011856 -0.00347854 2.28
20% finished 0.00013470 -0.00419138 5.62
30% finished 0.00030127 -0.00514029 12.70
40% finished 0.00067316 -0.00661222 19.48
50% finished 0.00067344 -0.00757481 25.15
60% finished 0.00128195 -0.01138682 28.47
70% finished 0.00174251 -0.01367771 30.71
80% finished 0.00192185 -0.01541177 32.41
90% finished 0.00190969 -0.01606704 38.22
100% finished 0.00239948 -0.01898307 40.90
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011806 -0.00347810 2.30
20% finished 0.00013407 -0.00419066 5.57
30% finished 0.00029913 -0.00513933 12.42
40% finished 0.00067048 -0.00661131 19.42
50% finished 0.00067087 -0.00757303 25.27
60% finished 0.00127900 -0.01138367 28.67
70% finished 0.00173896 -0.01367375 30.85
80% finished 0.00191814 -0.01540743 32.56
90% finished 0.00190595 -0.01606202 38.24
100% finished 0.00239493 -0.01897630 40.89
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011850 -0.00347973 2.27
20% finished 0.00013458 -0.00419285 5.64
30% finished 0.00030046 -0.00514079 12.53
40% finished 0.00067166 -0.00661246 19.10
50% finished 0.00067189 -0.00757433 24.69
60% finished 0.00127903 -0.01138378 28.00
70% finished 0.00173930 -0.01367590 30.17
80% finished 0.00191850 -0.01540960 31.85
90% finished 0.00190627 -0.01606495 37.51
100% finished 0.00239560 -0.01898076 40.16
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011812 -0.00347679 2.27
20% finished 0.00013419 -0.00418907 5.48
30% finished 0.00029996 -0.00513872 12.13
40% finished 0.00067204 -0.00661101 18.65
50% finished 0.00067248 -0.00757349 24.10
60% finished 0.00128210 -0.01138699 27.40
70% finished 0.00174239 -0.01367593 29.55
80% finished 0.00192171 -0.01541004 31.23
90% finished 0.00190959 -0.01606455 36.94
100% finished 0.00239908 -0.01897914 39.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011945 -0.00349417 2.25
20% finished 0.00013546 -0.00420789 5.46
30% finished 0.00030068 -0.00515878 12.10
40% finished 0.00067262 -0.00663245 18.72
50% finished 0.00067306 -0.00759557 24.13
60% finished 0.00128221 -0.01140854 27.40
70% finished 0.00174259 -0.01369875 29.57
80% finished 0.00192191 -0.01543281 31.24
90% finished 0.00190976 -0.01608799 36.83
100% finished 0.00239918 -0.01900289 39.44
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011718 -0.00346244 2.26
20% finished 0.00013332 -0.00417412 5.46
30% finished 0.00029972 -0.00512082 12.22
40% finished 0.00067104 -0.00659105 18.82
50% finished 0.00067127 -0.00755225 24.23
60% finished 0.00127878 -0.01136199 27.49
70% finished 0.00173893 -0.01365277 29.63
80% finished 0.00191812 -0.01538645 31.29
90% finished 0.00190592 -0.01604112 36.88
100% finished 0.00239528 -0.01895656 39.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011831 -0.00348078 2.25
20% finished 0.00013441 -0.00419341 5.45
30% finished 0.00030052 -0.00514227 12.09
40% finished 0.00067218 -0.00661441 18.63
50% finished 0.00067263 -0.00757672 24.02
60% finished 0.00128132 -0.01138897 27.30
70% finished 0.00174157 -0.01367867 29.45
80% finished 0.00192085 -0.01541274 31.11
90% finished 0.00190871 -0.01606724 36.68
100% finished 0.00239815 -0.01898211 39.30
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011834 -0.00347601 2.51
20% finished 0.00013439 -0.00418880 5.95
30% finished 0.00029992 -0.00513753 12.72
40% finished 0.00067151 -0.00660932 19.39
50% finished 0.00067173 -0.00757135 24.85
60% finished 0.00127970 -0.01138185 28.17
70% finished 0.00173999 -0.01367319 30.35
80% finished 0.00191922 -0.01540688 32.05
90% finished 0.00190700 -0.01606224 37.70
100% finished 0.00239636 -0.01897774 40.37
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011668 -0.00346529 2.28
20% finished 0.00013251 -0.00417510 5.48
30% finished 0.00029474 -0.00511866 12.13
40% finished 0.00066326 -0.00658730 18.67
50% finished 0.00066356 -0.00754348 24.09
60% finished 0.00126612 -0.01133382 27.36
70% finished 0.00172264 -0.01361508 29.51
80% finished 0.00190061 -0.01534301 31.18
90% finished 0.00188839 -0.01599798 36.77
100% finished 0.00237447 -0.01890465 39.39
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012001 -0.00349149 2.27
20% finished 0.00013634 -0.00420720 5.51
30% finished 0.00030582 -0.00516140 12.26
40% finished 0.00068062 -0.00663679 18.82
50% finished 0.00068098 -0.00760505 24.24
60% finished 0.00129518 -0.01143752 27.52
70% finished 0.00175921 -0.01373728 29.66
80% finished 0.00193975 -0.01547712 31.33
90% finished 0.00192763 -0.01613204 37.02
100% finished 0.00242035 -0.01905572 39.81
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011861 -0.00348195 2.27
20% finished 0.00013473 -0.00419528 5.50
30% finished 0.00029679 -0.00514024 12.25
40% finished 0.00065664 -0.00659669 18.86
50% finished 0.00065663 -0.00754848 24.51
60% finished 0.00122881 -0.01127791 28.07
70% finished 0.00167178 -0.01354351 30.29
80% finished 0.00184435 -0.01525907 31.96
90% finished 0.00183333 -0.01591661 37.54
100% finished 0.00230922 -0.01881025 40.16
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00011800 -0.00347454 2.31
20% finished 0.00013404 -0.00418663 5.52
30% finished 0.00030349 -0.00513908 12.19
40% finished 0.00068675 -0.00662634 18.78
50% finished 0.00068747 -0.00759885 24.19
60% finished 0.00133250 -0.01149273 27.50
70% finished 0.00180992 -0.01380799 29.66
80% finished 0.00199584 -0.01556027 31.34
90% finished 0.00198253 -0.01621273 36.96
100% finished 0.00248516 -0.01914894 39.57
etrip=
Making model hessian for cartesian coordinates
Entering Rational Function Geometry Optimization
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012543 -0.00356209 2.26
20% finished 0.00014171 -0.00428437 5.45
30% finished 0.00031471 -0.00525293 12.14
40% finished 0.00070402 -0.00675351 18.66
50% finished 0.00070500 -0.00773979 24.07
60% finished 0.00136264 -0.01167642 27.35
70% finished 0.00184769 -0.01401126 29.49
80% finished 0.00203629 -0.01577502 31.15
90% finished 0.00202294 -0.01642856 36.74
100% finished 0.00253143 -0.01937973 39.36
etrip=
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time
1 -189.79035281 -189.79114770 -0.00079488 0.02166018 0.02837969 0.00236497 0.04182745 0.05408382 0.02207963 1024.40
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012542 -0.00356208 2.26
20% finished 0.00014169 -0.00428422 5.46
30% finished 0.00031485 -0.00525243 12.10
40% finished 0.00070411 -0.00675264 18.62
50% finished 0.00070508 -0.00773897 24.02
60% finished 0.00136266 -0.01167570 27.28
70% finished 0.00184774 -0.01401074 29.42
80% finished 0.00203636 -0.01577468 31.08
90% finished 0.00202300 -0.01642823 36.68
100% finished 0.00253153 -0.01937962 39.30
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012546 -0.00356220 2.26
20% finished 0.00014173 -0.00428463 5.47
30% finished 0.00031458 -0.00525356 12.17
40% finished 0.00070394 -0.00675452 18.81
50% finished 0.00070493 -0.00774075 24.21
60% finished 0.00136264 -0.01167728 27.48
70% finished 0.00184766 -0.01401193 29.64
80% finished 0.00203625 -0.01577550 31.30
90% finished 0.00202291 -0.01642905 36.91
100% finished 0.00253135 -0.01937999 39.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012543 -0.00356243 2.27
20% finished 0.00014178 -0.00428490 5.49
30% finished 0.00031487 -0.00525393 12.14
40% finished 0.00070402 -0.00675468 18.65
50% finished 0.00070498 -0.00774087 24.05
60% finished 0.00136203 -0.01167620 27.33
70% finished 0.00184674 -0.01401022 29.48
80% finished 0.00203524 -0.01577362 31.14
90% finished 0.00202193 -0.01642707 36.73
100% finished 0.00253018 -0.01937765 39.35
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012545 -0.00356188 2.26
20% finished 0.00014165 -0.00428395 5.46
30% finished 0.00031457 -0.00525202 12.11
40% finished 0.00070406 -0.00675242 18.63
50% finished 0.00070506 -0.00773880 24.06
60% finished 0.00136332 -0.01167678 27.33
70% finished 0.00184872 -0.01401246 29.46
80% finished 0.00203742 -0.01577659 31.13
90% finished 0.00202403 -0.01643023 36.73
100% finished 0.00253278 -0.01938199 39.35
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012570 -0.00356236 2.27
20% finished 0.00014205 -0.00428476 5.51
30% finished 0.00031583 -0.00525343 12.35
40% finished 0.00070545 -0.00675399 19.03
50% finished 0.00070637 -0.00774069 24.55
60% finished 0.00136425 -0.01167805 27.88
70% finished 0.00184963 -0.01401332 30.05
80% finished 0.00203833 -0.01577727 31.73
90% finished 0.00202499 -0.01643113 37.37
100% finished 0.00253392 -0.01938321 40.00
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012518 -0.00356197 2.25
20% finished 0.00014138 -0.00428411 5.44
30% finished 0.00031361 -0.00525255 12.07
40% finished 0.00070261 -0.00675312 18.62
50% finished 0.00070365 -0.00773898 24.12
60% finished 0.00136107 -0.01167487 27.44
70% finished 0.00184579 -0.01400930 29.58
80% finished 0.00203429 -0.01577286 31.28
90% finished 0.00202093 -0.01642609 36.91
100% finished 0.00252897 -0.01937633 39.53
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012564 -0.00356365 2.27
20% finished 0.00014192 -0.00428634 5.47
30% finished 0.00031500 -0.00525404 12.13
40% finished 0.00070392 -0.00675436 18.82
50% finished 0.00070480 -0.00774037 24.29
60% finished 0.00136131 -0.01167526 27.56
70% finished 0.00184646 -0.01401181 29.71
80% finished 0.00203503 -0.01577541 31.36
90% finished 0.00202162 -0.01642936 36.94
100% finished 0.00253011 -0.01938126 39.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012524 -0.00356057 2.34
20% finished 0.00014150 -0.00428242 5.52
30% finished 0.00031447 -0.00525183 12.17
40% finished 0.00070420 -0.00675268 18.67
50% finished 0.00070529 -0.00773929 24.07
60% finished 0.00136418 -0.01167796 27.35
70% finished 0.00184918 -0.01401118 29.50
80% finished 0.00203784 -0.01577517 31.17
90% finished 0.00202454 -0.01642831 36.74
100% finished 0.00253307 -0.01937883 39.35
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012663 -0.00357852 2.27
20% finished 0.00014285 -0.00430184 5.45
30% finished 0.00031525 -0.00527254 12.07
40% finished 0.00070486 -0.00677486 18.59
50% finished 0.00070595 -0.00776213 23.99
60% finished 0.00136440 -0.01170037 27.27
70% finished 0.00184953 -0.01403492 29.41
80% finished 0.00203819 -0.01579887 31.08
90% finished 0.00202486 -0.01645267 36.66
100% finished 0.00253334 -0.01940352 39.27
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012425 -0.00354580 2.26
20% finished 0.00014058 -0.00426704 5.45
30% finished 0.00031419 -0.00523349 12.06
40% finished 0.00070321 -0.00673236 18.55
50% finished 0.00070408 -0.00771765 23.93
60% finished 0.00136094 -0.01165272 27.19
70% finished 0.00184592 -0.01398788 29.34
80% finished 0.00203446 -0.01575145 31.00
90% finished 0.00202109 -0.01640475 36.57
100% finished 0.00252959 -0.01935624 39.18
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012546 -0.00356489 2.23
20% finished 0.00014176 -0.00428711 5.41
30% finished 0.00031507 -0.00525575 12.01
40% finished 0.00070440 -0.00675649 18.50
50% finished 0.00070548 -0.00774293 23.90
60% finished 0.00136346 -0.01168042 27.16
70% finished 0.00184845 -0.01401441 29.30
80% finished 0.00203707 -0.01577837 30.97
90% finished 0.00202375 -0.01643151 36.54
100% finished 0.00253225 -0.01938233 39.15
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012545 -0.00355961 2.26
20% finished 0.00014170 -0.00428199 5.48
30% finished 0.00031441 -0.00525050 12.20
40% finished 0.00070371 -0.00675096 18.74
50% finished 0.00070458 -0.00773711 24.15
60% finished 0.00136192 -0.01167298 27.42
70% finished 0.00184704 -0.01400872 29.55
80% finished 0.00203563 -0.01577231 31.22
90% finished 0.00202224 -0.01642628 36.80
100% finished 0.00253073 -0.01937783 39.41
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012371 -0.00354884 2.28
20% finished 0.00013972 -0.00426810 5.48
30% finished 0.00030896 -0.00523126 12.10
40% finished 0.00069500 -0.00672841 18.60
50% finished 0.00069597 -0.00770853 24.00
60% finished 0.00134745 -0.01162357 27.27
70% finished 0.00182863 -0.01394905 29.42
80% finished 0.00201590 -0.01570677 31.09
90% finished 0.00200251 -0.01636033 36.67
100% finished 0.00250760 -0.01930291 39.28
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012725 -0.00357565 2.26
20% finished 0.00014379 -0.00430104 5.45
30% finished 0.00032066 -0.00527516 12.09
40% finished 0.00071331 -0.00677927 18.60
50% finished 0.00071430 -0.00777184 24.01
60% finished 0.00137823 -0.01173023 27.29
70% finished 0.00186719 -0.01407449 29.48
80% finished 0.00205713 -0.01584432 31.18
90% finished 0.00204382 -0.01649789 36.99
100% finished 0.00255575 -0.01945767 39.67
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012576 -0.00356585 2.28
20% finished 0.00014208 -0.00428882 5.47
30% finished 0.00031145 -0.00525371 12.12
40% finished 0.00068909 -0.00673895 18.64
50% finished 0.00068969 -0.00771481 24.06
60% finished 0.00131030 -0.01156834 27.36
70% finished 0.00177817 -0.01387847 29.50
80% finished 0.00196009 -0.01562375 31.17
90% finished 0.00194788 -0.01627981 36.77
100% finished 0.00244319 -0.01921003 39.46
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012511 -0.00355834 2.33
20% finished 0.00014135 -0.00427997 5.54
30% finished 0.00031786 -0.00525203 12.20
40% finished 0.00071866 -0.00676776 18.75
50% finished 0.00072005 -0.00776444 24.20
60% finished 0.00141517 -0.01178469 27.50
70% finished 0.00191722 -0.01414409 29.67
80% finished 0.00211245 -0.01592641 31.39
90% finished 0.00209799 -0.01657757 37.02
100% finished 0.00261934 -0.01954918 39.63
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012979 -0.00360680 2.32
20% finished 0.00014630 -0.00433464 5.53
30% finished 0.00032625 -0.00531628 12.21
40% finished 0.00072955 -0.00683668 18.75
50% finished 0.00073097 -0.00784107 24.18
60% finished 0.00142807 -0.01187560 27.48
70% finished 0.00193230 -0.01424313 29.64
80% finished 0.00212815 -0.01603004 31.31
90% finished 0.00211393 -0.01668239 36.90
100% finished 0.00263739 -0.01966129 39.52
etrip=
2 -189.79114770 -189.79128479 -0.00013709 0.00678831 0.01195369 0.00099614 0.02051465 0.02461327 0.01004832 2056.71
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012977 -0.00360680 2.27
20% finished 0.00014628 -0.00433449 5.46
30% finished 0.00032640 -0.00531578 12.10
40% finished 0.00072964 -0.00683581 18.62
50% finished 0.00073105 -0.00784025 24.02
60% finished 0.00142809 -0.01187489 27.30
70% finished 0.00193236 -0.01424262 29.44
80% finished 0.00212823 -0.01602972 31.11
90% finished 0.00211400 -0.01668207 36.70
100% finished 0.00263751 -0.01966121 39.32
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012981 -0.00360690 2.27
20% finished 0.00014631 -0.00433489 5.47
30% finished 0.00032611 -0.00531690 12.12
40% finished 0.00072946 -0.00683769 18.63
50% finished 0.00073090 -0.00784203 24.01
60% finished 0.00142805 -0.01187645 27.29
70% finished 0.00193225 -0.01424378 29.43
80% finished 0.00212808 -0.01603051 31.10
90% finished 0.00211387 -0.01668286 36.67
100% finished 0.00263728 -0.01966152 39.28
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012978 -0.00360720 2.26
20% finished 0.00014637 -0.00433526 5.44
30% finished 0.00032641 -0.00531743 12.05
40% finished 0.00072953 -0.00683806 18.54
50% finished 0.00073093 -0.00784236 23.94
60% finished 0.00142738 -0.01187553 27.20
70% finished 0.00193125 -0.01424220 29.33
80% finished 0.00212698 -0.01602874 31.00
90% finished 0.00211281 -0.01668101 36.55
100% finished 0.00263599 -0.01965929 39.16
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012980 -0.00360654 2.25
20% finished 0.00014623 -0.00433420 5.43
30% finished 0.00032610 -0.00531537 12.02
40% finished 0.00072959 -0.00683563 18.51
50% finished 0.00073103 -0.00784013 23.91
60% finished 0.00142880 -0.01187608 27.18
70% finished 0.00193341 -0.01424448 29.33
80% finished 0.00212937 -0.01603178 30.99
90% finished 0.00211512 -0.01668423 36.55
100% finished 0.00263885 -0.01966377 39.17
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013007 -0.00360717 2.25
20% finished 0.00014665 -0.00433516 5.44
30% finished 0.00032741 -0.00531697 12.04
40% finished 0.00073104 -0.00683743 18.53
50% finished 0.00073240 -0.00784225 23.92
60% finished 0.00142979 -0.01187758 27.18
70% finished 0.00193439 -0.01424555 29.32
80% finished 0.00213034 -0.01603267 30.98
90% finished 0.00211614 -0.01668535 36.54
100% finished 0.00264007 -0.01966521 39.14
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012951 -0.00360660 2.27
20% finished 0.00014595 -0.00433433 5.46
30% finished 0.00032509 -0.00531586 12.07
40% finished 0.00072806 -0.00683628 18.56
50% finished 0.00072955 -0.00784025 23.96
60% finished 0.00142636 -0.01187398 27.23
70% finished 0.00193023 -0.01424107 29.38
80% finished 0.00212597 -0.01602778 31.04
90% finished 0.00211174 -0.01667982 36.61
100% finished 0.00263472 -0.01965776 39.23
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013000 -0.00360842 2.27
20% finished 0.00014651 -0.00433670 5.45
30% finished 0.00032653 -0.00531751 12.05
40% finished 0.00072946 -0.00683773 18.54
50% finished 0.00073078 -0.00784184 23.96
60% finished 0.00142676 -0.01187466 27.22
70% finished 0.00193114 -0.01424394 29.36
80% finished 0.00212697 -0.01603069 31.02
90% finished 0.00211270 -0.01668344 36.59
100% finished 0.00263619 -0.01966311 39.19
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012958 -0.00360522 2.25
20% finished 0.00014608 -0.00433267 5.44
30% finished 0.00032600 -0.00531520 12.04
40% finished 0.00072971 -0.00683592 18.54
50% finished 0.00073123 -0.00784064 23.92
60% finished 0.00142957 -0.01187719 27.19
70% finished 0.00193370 -0.01424306 29.32
80% finished 0.00212958 -0.01603021 30.98
90% finished 0.00211542 -0.01668218 36.62
100% finished 0.00263887 -0.01966039 39.24
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013101 -0.00362342 2.26
20% finished 0.00014746 -0.00435231 5.44
30% finished 0.00032681 -0.00533610 12.04
40% finished 0.00073040 -0.00685824 18.52
50% finished 0.00073194 -0.00786364 23.91
60% finished 0.00142983 -0.01189978 27.17
70% finished 0.00193412 -0.01426700 29.30
80% finished 0.00213002 -0.01605411 30.96
90% finished 0.00211582 -0.01670670 36.51
100% finished 0.00263924 -0.01968526 39.12
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012858 -0.00359031 2.32
20% finished 0.00014515 -0.00431711 5.50
30% finished 0.00032571 -0.00529662 12.09
40% finished 0.00072872 -0.00681532 18.57
50% finished 0.00073003 -0.00781871 23.95
60% finished 0.00142635 -0.01185168 27.21
70% finished 0.00193054 -0.01421954 29.35
80% finished 0.00212634 -0.01600626 31.01
90% finished 0.00211210 -0.01665837 36.57
100% finished 0.00263560 -0.01963763 39.17
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012982 -0.00360966 2.33
20% finished 0.00014636 -0.00433745 5.65
30% finished 0.00032663 -0.00531918 12.41
40% finished 0.00072993 -0.00683975 19.00
50% finished 0.00073146 -0.00784431 24.54
60% finished 0.00142886 -0.01187968 27.88
70% finished 0.00193299 -0.01424633 30.18
80% finished 0.00212884 -0.01603344 31.96
90% finished 0.00211467 -0.01668540 37.74
100% finished 0.00263810 -0.01966392 40.41
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012979 -0.00360427 2.36
20% finished 0.00014628 -0.00433219 5.62
30% finished 0.00032593 -0.00531377 12.55
40% finished 0.00072924 -0.00683405 19.31
50% finished 0.00073055 -0.00783830 24.93
60% finished 0.00142737 -0.01187209 28.41
70% finished 0.00193172 -0.01424057 30.59
80% finished 0.00212757 -0.01602731 32.29
90% finished 0.00211331 -0.01668006 38.17
100% finished 0.00263679 -0.01965938 40.99
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012796 -0.00359315 2.40
20% finished 0.00014420 -0.00431790 5.64
30% finished 0.00032023 -0.00529400 12.39
40% finished 0.00072015 -0.00681091 18.95
50% finished 0.00072157 -0.00780900 24.56
60% finished 0.00141224 -0.01182159 27.91
70% finished 0.00191253 -0.01417971 30.06
80% finished 0.00210703 -0.01596052 31.75
90% finished 0.00209277 -0.01661286 37.66
100% finished 0.00261277 -0.01958312 40.37
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013170 -0.00362077 2.32
20% finished 0.00014849 -0.00435186 5.57
30% finished 0.00033246 -0.00533927 12.51
40% finished 0.00073921 -0.00686337 19.21
50% finished 0.00074063 -0.00787419 24.73
60% finished 0.00144428 -0.01193084 28.18
70% finished 0.00195248 -0.01430783 30.34
80% finished 0.00214969 -0.01610087 32.03
90% finished 0.00213552 -0.01675329 37.74
100% finished 0.00266245 -0.01974086 40.42
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013012 -0.00361056 2.31
20% finished 0.00014667 -0.00433910 5.62
30% finished 0.00032306 -0.00531720 12.53
40% finished 0.00071475 -0.00682238 19.18
50% finished 0.00071578 -0.00781630 24.74
60% finished 0.00137515 -0.01176676 28.22
70% finished 0.00186227 -0.01410967 30.40
80% finished 0.00205144 -0.01587794 32.08
90% finished 0.00203836 -0.01653273 37.87
100% finished 0.00254886 -0.01949106 40.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012945 -0.00360306 2.46
20% finished 0.00014593 -0.00433022 5.81
30% finished 0.00032932 -0.00531524 12.71
40% finished 0.00074401 -0.00685065 19.51
50% finished 0.00074586 -0.00786548 25.44
60% finished 0.00148102 -0.01198450 29.12
70% finished 0.00200212 -0.01437644 31.39
80% finished 0.00220458 -0.01618205 33.14
90% finished 0.00218927 -0.01683210 39.20
100% finished 0.00272530 -0.01983102 41.98
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013037 -0.00361132 2.35
20% finished 0.00014694 -0.00434013 5.56
30% finished 0.00032880 -0.00532420 12.51
40% finished 0.00073541 -0.00684867 19.31
50% finished 0.00073692 -0.00785721 24.99
60% finished 0.00144347 -0.01191545 28.29
70% finished 0.00195233 -0.01429120 30.51
80% finished 0.00214992 -0.01608385 32.25
90% finished 0.00213549 -0.01673577 38.18
100% finished 0.00266255 -0.01972157 40.91
etrip=
Freezing domains
3 -189.79128479 -189.79129220 -0.00000741 0.00250200 0.00321315 0.00026776 0.00272438 0.00511041 0.00208632 3092.14
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013036 -0.00361132 2.36
20% finished 0.00014693 -0.00433998 5.86
30% finished 0.00032895 -0.00532371 13.15
40% finished 0.00073551 -0.00684780 20.04
50% finished 0.00073700 -0.00785639 25.85
60% finished 0.00144350 -0.01191476 29.30
70% finished 0.00195240 -0.01429071 31.51
80% finished 0.00215001 -0.01608354 33.19
90% finished 0.00213557 -0.01673546 38.86
100% finished 0.00266268 -0.01972151 41.56
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013039 -0.00361142 2.27
20% finished 0.00014696 -0.00434038 5.49
30% finished 0.00032866 -0.00532482 12.35
40% finished 0.00073532 -0.00684966 19.11
50% finished 0.00073684 -0.00785816 24.72
60% finished 0.00144345 -0.01191629 28.13
70% finished 0.00195228 -0.01429184 30.26
80% finished 0.00214984 -0.01608429 31.96
90% finished 0.00213542 -0.01673622 37.87
100% finished 0.00266243 -0.01972178 40.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013037 -0.00361171 2.32
20% finished 0.00014702 -0.00434071 5.78
30% finished 0.00032897 -0.00532528 12.89
40% finished 0.00073540 -0.00684991 19.71
50% finished 0.00073689 -0.00785837 25.42
60% finished 0.00144278 -0.01191524 28.82
70% finished 0.00195127 -0.01429013 31.00
80% finished 0.00214874 -0.01608239 32.66
90% finished 0.00213436 -0.01673422 38.26
100% finished 0.00266114 -0.01971940 40.90
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013038 -0.00361106 2.43
20% finished 0.00014687 -0.00433969 5.79
30% finished 0.00032864 -0.00532330 12.63
40% finished 0.00073545 -0.00684761 19.30
50% finished 0.00073698 -0.00785626 24.80
60% finished 0.00144421 -0.01191594 28.24
70% finished 0.00195345 -0.01429257 30.41
80% finished 0.00215115 -0.01608560 32.10
90% finished 0.00213669 -0.01673763 37.99
100% finished 0.00266402 -0.01972407 40.77
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013066 -0.00361169 2.32
20% finished 0.00014730 -0.00434065 5.62
30% finished 0.00032997 -0.00532490 12.54
40% finished 0.00073693 -0.00684942 19.39
50% finished 0.00073837 -0.00785840 25.04
60% finished 0.00144522 -0.01191747 28.39
70% finished 0.00195446 -0.01429367 30.62
80% finished 0.00215216 -0.01608652 32.35
90% finished 0.00213774 -0.01673877 38.09
100% finished 0.00266528 -0.01972554 40.78
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013010 -0.00361111 2.31
20% finished 0.00014659 -0.00433981 5.58
30% finished 0.00032763 -0.00532378 12.66
40% finished 0.00073390 -0.00684825 19.36
50% finished 0.00073548 -0.00785637 24.88
60% finished 0.00144174 -0.01191380 28.28
70% finished 0.00195022 -0.01428910 30.51
80% finished 0.00214770 -0.01608154 32.20
90% finished 0.00213326 -0.01673316 38.09
100% finished 0.00265984 -0.01971799 40.81
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013058 -0.00361291 2.31
20% finished 0.00014716 -0.00434215 5.59
30% finished 0.00032908 -0.00532540 12.46
40% finished 0.00073532 -0.00684967 19.13
50% finished 0.00073673 -0.00785793 24.60
60% finished 0.00144217 -0.01191447 27.91
70% finished 0.00195119 -0.01429199 30.12
80% finished 0.00214876 -0.01608446 31.78
90% finished 0.00213428 -0.01673678 37.51
100% finished 0.00266138 -0.01972337 40.22
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013017 -0.00360977 2.38
20% finished 0.00014673 -0.00433816 5.69
30% finished 0.00032856 -0.00532309 12.61
40% finished 0.00073557 -0.00684781 19.46
50% finished 0.00073719 -0.00785669 24.96
60% finished 0.00144497 -0.01191695 28.26
70% finished 0.00195372 -0.01429102 30.40
80% finished 0.00215133 -0.01608390 32.07
90% finished 0.00213696 -0.01673543 37.75
100% finished 0.00266401 -0.01972053 40.54
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013159 -0.00362796 2.37
20% finished 0.00014811 -0.00435782 5.69
30% finished 0.00032936 -0.00534404 12.53
40% finished 0.00073627 -0.00687023 19.20
50% finished 0.00073788 -0.00787979 24.93
60% finished 0.00144523 -0.01193964 28.35
70% finished 0.00195414 -0.01431507 30.64
80% finished 0.00215177 -0.01610792 32.32
90% finished 0.00213737 -0.01676008 38.18
100% finished 0.00266438 -0.01974554 40.89
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012917 -0.00359482 2.28
20% finished 0.00014579 -0.00432258 5.61
30% finished 0.00032825 -0.00530453 12.46
40% finished 0.00073458 -0.00682729 19.17
50% finished 0.00073598 -0.00783483 24.71
60% finished 0.00144176 -0.01189153 28.14
70% finished 0.00195058 -0.01426761 30.28
80% finished 0.00214812 -0.01606006 31.95
90% finished 0.00213368 -0.01671174 37.65
100% finished 0.00266078 -0.01969791 40.40
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013041 -0.00361416 2.33
20% finished 0.00014701 -0.00434292 5.63
30% finished 0.00032918 -0.00532710 12.64
40% finished 0.00073579 -0.00685172 19.62
50% finished 0.00073741 -0.00786044 25.25
60% finished 0.00144425 -0.01191952 28.57
70% finished 0.00195300 -0.01429437 30.81
80% finished 0.00215059 -0.01608722 32.55
90% finished 0.00213621 -0.01673876 38.36
100% finished 0.00266324 -0.01972417 41.10
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013038 -0.00360880 2.33
20% finished 0.00014692 -0.00433769 5.67
30% finished 0.00032848 -0.00532170 12.64
40% finished 0.00073510 -0.00684604 19.41
50% finished 0.00073650 -0.00785443 24.87
60% finished 0.00144278 -0.01191195 28.31
70% finished 0.00195176 -0.01428865 30.48
80% finished 0.00214935 -0.01608112 32.23
90% finished 0.00213488 -0.01673344 37.95
100% finished 0.00266197 -0.01971968 40.61
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012852 -0.00359760 2.29
20% finished 0.00014482 -0.00432329 5.52
30% finished 0.00032272 -0.00530177 12.58
40% finished 0.00072592 -0.00682271 19.45
50% finished 0.00072743 -0.00782491 25.09
60% finished 0.00142749 -0.01186114 28.50
70% finished 0.00193240 -0.01422747 30.75
80% finished 0.00212863 -0.01601400 32.49
90% finished 0.00211416 -0.01666590 38.24
100% finished 0.00263775 -0.01964306 40.98
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013232 -0.00362535 2.33
20% finished 0.00014916 -0.00435745 5.72
30% finished 0.00033507 -0.00534735 12.95
40% finished 0.00074516 -0.00687554 19.69
50% finished 0.00074667 -0.00789055 25.35
60% finished 0.00145982 -0.01197099 28.69
70% finished 0.00197267 -0.01435619 30.84
80% finished 0.00217161 -0.01615497 32.53
90% finished 0.00215724 -0.01680698 38.29
100% finished 0.00268778 -0.01980145 41.03
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013071 -0.00361507 2.27
20% finished 0.00014732 -0.00434459 5.50
30% finished 0.00032562 -0.00532517 12.22
40% finished 0.00072063 -0.00683444 18.76
50% finished 0.00072175 -0.00783251 24.20
60% finished 0.00139040 -0.01180643 27.48
70% finished 0.00188216 -0.01415757 29.63
80% finished 0.00207307 -0.01593153 31.29
90% finished 0.00205976 -0.01658587 36.90
100% finished 0.00257392 -0.01955117 39.54
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013003 -0.00360758 2.30
20% finished 0.00014658 -0.00433570 5.59
30% finished 0.00033185 -0.00532312 12.30
40% finished 0.00074984 -0.00686254 18.94
50% finished 0.00075178 -0.00788153 24.51
60% finished 0.00149654 -0.01202450 27.86
70% finished 0.00202225 -0.01442464 30.04
80% finished 0.00222645 -0.01623602 31.78
90% finished 0.00221092 -0.01688566 37.46
100% finished 0.00275051 -0.01989141 40.08
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361129 2.33
20% finished 0.00014710 -0.00434033 5.58
30% finished 0.00032979 -0.00532519 12.38
40% finished 0.00073755 -0.00685081 18.94
50% finished 0.00073909 -0.00786076 24.68
60% finished 0.00144876 -0.01192688 28.08
70% finished 0.00195913 -0.01430520 30.32
80% finished 0.00215728 -0.01609976 32.07
90% finished 0.00214280 -0.01675152 37.86
100% finished 0.00267109 -0.01973969 40.63
etrip=
4 -189.79129220 -189.79129337 -0.00000117 0.00092950 0.00122200 0.00010183 0.00152242 0.00241297 0.00098509 4152.67
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013048 -0.00361129 2.30
20% finished 0.00014709 -0.00434019 5.55
30% finished 0.00032994 -0.00532469 12.60
40% finished 0.00073765 -0.00684994 19.34
50% finished 0.00073917 -0.00785994 24.84
60% finished 0.00144879 -0.01192619 28.14
70% finished 0.00195920 -0.01430471 30.28
80% finished 0.00215737 -0.01609945 31.96
90% finished 0.00214288 -0.01675122 37.65
100% finished 0.00267122 -0.01973963 40.35
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013051 -0.00361139 2.26
20% finished 0.00014712 -0.00434058 5.46
30% finished 0.00032965 -0.00532580 12.11
40% finished 0.00073746 -0.00685180 18.69
50% finished 0.00073901 -0.00786171 24.22
60% finished 0.00144873 -0.01192772 27.50
70% finished 0.00195907 -0.01430583 29.66
80% finished 0.00215720 -0.01610020 31.32
90% finished 0.00214273 -0.01675196 36.99
100% finished 0.00267097 -0.01973989 39.63
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361169 2.26
20% finished 0.00014718 -0.00434092 5.45
30% finished 0.00032997 -0.00532627 12.45
40% finished 0.00073754 -0.00685206 19.34
50% finished 0.00073905 -0.00786193 24.98
60% finished 0.00144806 -0.01192667 28.28
70% finished 0.00195807 -0.01430413 30.44
80% finished 0.00215610 -0.01609831 32.11
90% finished 0.00214166 -0.01674998 37.74
100% finished 0.00266968 -0.01973752 40.36
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013050 -0.00361102 2.29
20% finished 0.00014703 -0.00433989 5.59
30% finished 0.00032963 -0.00532427 12.51
40% finished 0.00073759 -0.00684975 19.15
50% finished 0.00073914 -0.00785981 24.74
60% finished 0.00144950 -0.01192737 28.08
70% finished 0.00196025 -0.01430656 30.25
80% finished 0.00215852 -0.01610151 31.96
90% finished 0.00214400 -0.01675338 37.68
100% finished 0.00267257 -0.01974218 40.36
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013078 -0.00361167 2.31
20% finished 0.00014746 -0.00434087 5.64
30% finished 0.00033097 -0.00532590 12.50
40% finished 0.00073908 -0.00685159 19.39
50% finished 0.00074054 -0.00786198 25.05
60% finished 0.00145051 -0.01192892 28.40
70% finished 0.00196127 -0.01430769 30.60
80% finished 0.00215953 -0.01610246 32.28
90% finished 0.00214506 -0.01675455 38.06
100% finished 0.00267383 -0.01974369 40.72
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013022 -0.00361106 2.29
20% finished 0.00014674 -0.00434000 5.50
30% finished 0.00032862 -0.00532475 12.23
40% finished 0.00073604 -0.00685037 18.94
50% finished 0.00073763 -0.00785990 24.36
60% finished 0.00144701 -0.01192520 27.70
70% finished 0.00195700 -0.01430306 29.85
80% finished 0.00215504 -0.01609741 31.55
90% finished 0.00214055 -0.01674887 37.23
100% finished 0.00266836 -0.01973606 39.89
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013070 -0.00361287 2.27
20% finished 0.00014732 -0.00434234 5.49
30% finished 0.00033007 -0.00532637 12.30
40% finished 0.00073747 -0.00685179 19.13
50% finished 0.00073889 -0.00786146 24.90
60% finished 0.00144745 -0.01192587 28.37
70% finished 0.00195798 -0.01430596 30.62
80% finished 0.00215613 -0.01610035 32.36
90% finished 0.00214159 -0.01675251 38.12
100% finished 0.00266993 -0.01974146 40.83
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013029 -0.00360975 2.28
20% finished 0.00014689 -0.00433837 5.56
30% finished 0.00032955 -0.00532409 12.53
40% finished 0.00073772 -0.00684997 19.20
50% finished 0.00073936 -0.00786026 24.71
60% finished 0.00145026 -0.01192841 28.12
70% finished 0.00196052 -0.01430505 30.41
80% finished 0.00215870 -0.01609984 32.17
90% finished 0.00214427 -0.01675122 37.76
100% finished 0.00267255 -0.01973868 40.39
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013171 -0.00362791 2.29
20% finished 0.00014826 -0.00435801 5.56
30% finished 0.00033036 -0.00534500 12.35
40% finished 0.00073841 -0.00687235 18.94
50% finished 0.00074005 -0.00788332 24.48
60% finished 0.00145051 -0.01195104 27.76
70% finished 0.00196093 -0.01432904 29.96
80% finished 0.00215913 -0.01612380 31.63
90% finished 0.00214467 -0.01677581 37.38
100% finished 0.00267291 -0.01976362 40.15
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012929 -0.00359480 2.30
20% finished 0.00014595 -0.00432280 5.59
30% finished 0.00032925 -0.00530554 12.54
40% finished 0.00073673 -0.00682946 19.33
50% finished 0.00073815 -0.00783841 24.93
60% finished 0.00144705 -0.01190298 28.41
70% finished 0.00195739 -0.01428163 30.63
80% finished 0.00215549 -0.01607600 32.34
90% finished 0.00214099 -0.01672752 38.17
100% finished 0.00266933 -0.01971605 40.92
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013053 -0.00361413 2.30
20% finished 0.00014716 -0.00434311 5.62
30% finished 0.00033017 -0.00532808 12.33
40% finished 0.00073793 -0.00685386 18.92
50% finished 0.00073957 -0.00786400 24.38
60% finished 0.00144954 -0.01193095 27.69
70% finished 0.00195980 -0.01430837 29.90
80% finished 0.00215795 -0.01610313 31.60
90% finished 0.00214351 -0.01675451 37.38
100% finished 0.00267178 -0.01974229 39.96
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013050 -0.00360878 2.40
20% finished 0.00014708 -0.00433790 5.80
30% finished 0.00032948 -0.00532269 12.84
40% finished 0.00073725 -0.00684818 19.59
50% finished 0.00073867 -0.00785799 25.30
60% finished 0.00144807 -0.01192339 28.75
70% finished 0.00195857 -0.01430266 30.96
80% finished 0.00215673 -0.01609705 32.69
90% finished 0.00214220 -0.01674921 38.59
100% finished 0.00267053 -0.01973781 41.38
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012863 -0.00359752 2.35
20% finished 0.00014497 -0.00432338 5.58
30% finished 0.00032369 -0.00530258 12.21
40% finished 0.00072804 -0.00682461 18.79
50% finished 0.00072957 -0.00782821 24.22
60% finished 0.00143275 -0.01187232 27.50
70% finished 0.00193917 -0.01424123 29.64
80% finished 0.00213597 -0.01602968 31.32
90% finished 0.00212144 -0.01668140 36.90
100% finished 0.00264627 -0.01966093 39.51
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013245 -0.00362537 2.26
20% finished 0.00014933 -0.00435772 5.44
30% finished 0.00033609 -0.00534843 12.37
40% finished 0.00074734 -0.00687779 19.21
50% finished 0.00074887 -0.00789423 24.89
60% finished 0.00146514 -0.01198253 28.22
70% finished 0.00197950 -0.01437030 30.47
80% finished 0.00217901 -0.01617098 32.24
90% finished 0.00216458 -0.01682285 38.10
100% finished 0.00269636 -0.01981967 40.78
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013083 -0.00361503 2.33
20% finished 0.00014748 -0.00434478 5.62
30% finished 0.00032661 -0.00532615 12.52
40% finished 0.00072277 -0.00683660 19.23
50% finished 0.00072391 -0.00783607 24.84
60% finished 0.00139561 -0.01181776 28.16
70% finished 0.00188888 -0.01417147 30.30
80% finished 0.00208035 -0.01594732 31.98
90% finished 0.00206700 -0.01660150 37.58
100% finished 0.00258239 -0.01956917 40.21
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013015 -0.00360756 2.32
20% finished 0.00014673 -0.00433591 5.76
30% finished 0.00033285 -0.00532410 12.66
40% finished 0.00075199 -0.00686467 19.32
50% finished 0.00075395 -0.00788507 24.82
60% finished 0.00150189 -0.01203602 28.18
70% finished 0.00202911 -0.01443873 30.44
80% finished 0.00223388 -0.01625205 32.20
90% finished 0.00221830 -0.01690153 37.81
100% finished 0.00275910 -0.01990963 40.48
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013047 -0.00361092 2.30
20% finished 0.00014708 -0.00433997 5.55
30% finished 0.00032979 -0.00532476 12.32
40% finished 0.00073746 -0.00685022 19.00
50% finished 0.00073899 -0.00786009 24.85
60% finished 0.00144833 -0.01192558 28.15
70% finished 0.00195859 -0.01430383 30.32
80% finished 0.00215669 -0.01609827 32.04
90% finished 0.00214222 -0.01675005 37.78
100% finished 0.00267043 -0.01973814 40.40
etrip=
5 -189.79129337 -189.79129342 -0.00000004 0.00020061 0.00024309 0.00002026 0.00029103 0.00047630 0.00019445 5208.11
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013046 -0.00361093 2.31
20% finished 0.00014707 -0.00433983 5.59
30% finished 0.00032994 -0.00532427 12.67
40% finished 0.00073756 -0.00684935 19.51
50% finished 0.00073907 -0.00785928 25.21
60% finished 0.00144836 -0.01192489 28.63
70% finished 0.00195866 -0.01430334 30.87
80% finished 0.00215678 -0.01609797 32.57
90% finished 0.00214230 -0.01674976 38.52
100% finished 0.00267056 -0.01973809 41.25
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361102 2.33
20% finished 0.00014710 -0.00434022 5.64
30% finished 0.00032965 -0.00532537 12.32
40% finished 0.00073737 -0.00685121 18.99
50% finished 0.00073891 -0.00786104 24.64
60% finished 0.00144830 -0.01192641 28.00
70% finished 0.00195852 -0.01430445 30.22
80% finished 0.00215660 -0.01609870 31.94
90% finished 0.00214214 -0.01675049 37.88
100% finished 0.00267029 -0.01973834 40.76
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013047 -0.00361132 2.34
20% finished 0.00014716 -0.00434056 5.62
30% finished 0.00032997 -0.00532584 12.50
40% finished 0.00073745 -0.00685147 19.23
50% finished 0.00073896 -0.00786126 25.19
60% finished 0.00144764 -0.01192537 28.70
70% finished 0.00195753 -0.01430275 30.92
80% finished 0.00215551 -0.01609682 32.65
90% finished 0.00214108 -0.01674851 38.45
100% finished 0.00266902 -0.01973597 41.16
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013048 -0.00361066 2.34
20% finished 0.00014701 -0.00433953 5.54
30% finished 0.00032963 -0.00532385 12.19
40% finished 0.00073749 -0.00684916 18.68
50% finished 0.00073904 -0.00785914 24.08
60% finished 0.00144907 -0.01192607 27.34
70% finished 0.00195971 -0.01430519 29.48
80% finished 0.00215793 -0.01610002 31.15
90% finished 0.00214342 -0.01675191 36.71
100% finished 0.00267190 -0.01974064 39.32
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013076 -0.00361130 2.25
20% finished 0.00014744 -0.00434051 5.47
30% finished 0.00033097 -0.00532548 12.75
40% finished 0.00073899 -0.00685099 19.64
50% finished 0.00074044 -0.00786131 25.16
60% finished 0.00145009 -0.01192762 28.59
70% finished 0.00196072 -0.01430632 30.78
80% finished 0.00215894 -0.01610097 32.52
90% finished 0.00214448 -0.01675308 38.27
100% finished 0.00267317 -0.01974214 40.99
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013020 -0.00361070 2.41
20% finished 0.00014673 -0.00433964 5.70
30% finished 0.00032862 -0.00532432 12.86
40% finished 0.00073595 -0.00684978 20.03
50% finished 0.00073753 -0.00785923 25.79
60% finished 0.00144658 -0.01192390 29.10
70% finished 0.00195646 -0.01430169 31.24
80% finished 0.00215445 -0.01609592 32.90
90% finished 0.00213997 -0.01674740 38.50
100% finished 0.00266769 -0.01973451 41.19
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013068 -0.00361250 2.28
20% finished 0.00014730 -0.00434197 5.80
30% finished 0.00033007 -0.00532594 13.32
40% finished 0.00073737 -0.00685119 20.42
50% finished 0.00073879 -0.00786079 26.09
60% finished 0.00144702 -0.01192457 29.47
70% finished 0.00195744 -0.01430458 31.69
80% finished 0.00215553 -0.01609885 33.48
90% finished 0.00214101 -0.01675104 39.23
100% finished 0.00266926 -0.01973991 41.94
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013027 -0.00360939 2.35
20% finished 0.00014687 -0.00433802 5.82
30% finished 0.00032955 -0.00532367 12.85
40% finished 0.00073763 -0.00684938 19.60
50% finished 0.00073926 -0.00785960 25.20
60% finished 0.00144983 -0.01192711 28.55
70% finished 0.00195997 -0.01430368 30.78
80% finished 0.00215811 -0.01609836 32.52
90% finished 0.00214369 -0.01674975 38.26
100% finished 0.00267188 -0.01973714 40.98
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013169 -0.00362754 2.28
20% finished 0.00014825 -0.00435765 5.50
30% finished 0.00033036 -0.00534457 12.21
40% finished 0.00073832 -0.00687175 18.74
50% finished 0.00073995 -0.00788264 24.18
60% finished 0.00145008 -0.01194974 27.49
70% finished 0.00196039 -0.01432767 29.66
80% finished 0.00215854 -0.01612231 31.40
90% finished 0.00214409 -0.01677434 37.12
100% finished 0.00267225 -0.01976208 39.72
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012927 -0.00359444 2.32
20% finished 0.00014593 -0.00432244 5.68
30% finished 0.00032925 -0.00530511 12.39
40% finished 0.00073664 -0.00682887 18.99
50% finished 0.00073805 -0.00783774 24.43
60% finished 0.00144662 -0.01190169 27.69
70% finished 0.00195684 -0.01428026 29.95
80% finished 0.00215490 -0.01607451 31.73
90% finished 0.00214041 -0.01672606 37.73
100% finished 0.00266866 -0.01971451 40.49
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013051 -0.00361376 2.37
20% finished 0.00014715 -0.00434275 5.91
30% finished 0.00033017 -0.00532765 12.64
40% finished 0.00073784 -0.00685327 19.19
50% finished 0.00073947 -0.00786332 24.76
60% finished 0.00144911 -0.01192965 28.04
70% finished 0.00195925 -0.01430699 30.27
80% finished 0.00215736 -0.01610163 32.02
90% finished 0.00214293 -0.01675304 37.85
100% finished 0.00267111 -0.01974074 40.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013048 -0.00360842 2.29
20% finished 0.00014706 -0.00433755 5.69
30% finished 0.00032948 -0.00532226 12.47
40% finished 0.00073716 -0.00684759 19.02
50% finished 0.00073857 -0.00785733 24.61
60% finished 0.00144764 -0.01192209 28.03
70% finished 0.00195803 -0.01430130 30.27
80% finished 0.00215614 -0.01609557 32.00
90% finished 0.00214162 -0.01674775 38.03
100% finished 0.00266987 -0.01973627 40.66
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012861 -0.00359716 2.29
20% finished 0.00014495 -0.00432302 5.64
30% finished 0.00032369 -0.00530215 12.46
40% finished 0.00072795 -0.00682402 19.32
50% finished 0.00072947 -0.00782754 24.96
60% finished 0.00143232 -0.01187102 28.44
70% finished 0.00193863 -0.01423986 30.71
80% finished 0.00213538 -0.01602820 32.43
90% finished 0.00212086 -0.01667993 38.31
100% finished 0.00264561 -0.01965939 41.07
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013243 -0.00362501 2.31
20% finished 0.00014932 -0.00435736 5.57
30% finished 0.00033609 -0.00534801 12.51
40% finished 0.00074725 -0.00687720 19.27
50% finished 0.00074877 -0.00789356 24.95
60% finished 0.00146472 -0.01198123 28.28
70% finished 0.00197896 -0.01436893 30.49
80% finished 0.00217842 -0.01616950 32.19
90% finished 0.00216400 -0.01682138 37.93
100% finished 0.00269569 -0.01981813 40.61
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013081 -0.00361467 2.27
20% finished 0.00014746 -0.00434443 5.50
30% finished 0.00032661 -0.00532573 12.35
40% finished 0.00072267 -0.00683600 19.10
50% finished 0.00072380 -0.00783540 24.71
60% finished 0.00139518 -0.01181646 28.08
70% finished 0.00188833 -0.01417009 30.29
80% finished 0.00207975 -0.01594582 32.01
90% finished 0.00206640 -0.01660002 37.90
100% finished 0.00258170 -0.01956761 40.69
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013013 -0.00360719 2.32
20% finished 0.00014672 -0.00433555 5.72
30% finished 0.00033285 -0.00532367 12.64
40% finished 0.00075191 -0.00686408 19.37
50% finished 0.00075385 -0.00788441 25.01
60% finished 0.00150147 -0.01203473 28.46
70% finished 0.00202858 -0.01443737 30.77
80% finished 0.00223330 -0.01625057 32.49
90% finished 0.00221773 -0.01690007 38.47
100% finished 0.00275846 -0.01990810 41.22
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013048 -0.00361096 2.35
20% finished 0.00014709 -0.00434001 5.60
30% finished 0.00032979 -0.00532480 12.44
40% finished 0.00073738 -0.00685015 18.98
50% finished 0.00073890 -0.00785996 24.39
60% finished 0.00144795 -0.01192483 27.71
70% finished 0.00195809 -0.01430288 29.85
80% finished 0.00215614 -0.01609718 31.50
90% finished 0.00214168 -0.01674898 37.07
100% finished 0.00266979 -0.01973692 39.68
etrip=
6 -189.79129342 -189.79129343 -0.00000001 0.00009705 0.00010052 0.00000838 0.00009499 0.00015490 0.00006324 6269.90
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013046 -0.00361096 2.33
20% finished 0.00014708 -0.00433987 5.63
30% finished 0.00032993 -0.00532431 12.57
40% finished 0.00073747 -0.00684928 19.24
50% finished 0.00073898 -0.00785914 24.68
60% finished 0.00144798 -0.01192413 27.97
70% finished 0.00195815 -0.01430239 30.16
80% finished 0.00215623 -0.01609688 31.84
90% finished 0.00214175 -0.01674869 37.85
100% finished 0.00266992 -0.01973687 40.55
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013050 -0.00361105 2.31
20% finished 0.00014711 -0.00434026 5.57
30% finished 0.00032964 -0.00532541 12.41
40% finished 0.00073728 -0.00685114 19.23
50% finished 0.00073882 -0.00786091 24.89
60% finished 0.00144793 -0.01192566 28.38
70% finished 0.00195802 -0.01430351 30.62
80% finished 0.00215605 -0.01609762 32.33
90% finished 0.00214160 -0.01674942 38.18
100% finished 0.00266965 -0.01973712 40.85
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013048 -0.00361135 2.34
20% finished 0.00014717 -0.00434060 5.66
30% finished 0.00032996 -0.00532588 12.42
40% finished 0.00073737 -0.00685140 19.01
50% finished 0.00073886 -0.00786112 24.50
60% finished 0.00144726 -0.01192462 27.82
70% finished 0.00195702 -0.01430181 29.99
80% finished 0.00215496 -0.01609574 31.67
90% finished 0.00214054 -0.01674744 37.33
100% finished 0.00266838 -0.01973476 39.98
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361069 2.28
20% finished 0.00014702 -0.00433957 5.52
30% finished 0.00032963 -0.00532389 12.32
40% finished 0.00073741 -0.00684909 18.96
50% finished 0.00073895 -0.00785900 24.49
60% finished 0.00144869 -0.01192532 27.82
70% finished 0.00195920 -0.01430425 30.02
80% finished 0.00215738 -0.01609894 31.78
90% finished 0.00214287 -0.01675084 37.76
100% finished 0.00267127 -0.01973942 40.54
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013077 -0.00361134 2.27
20% finished 0.00014745 -0.00434056 5.46
30% finished 0.00033096 -0.00532552 12.11
40% finished 0.00073890 -0.00685093 18.61
50% finished 0.00074035 -0.00786118 24.03
60% finished 0.00144971 -0.01192687 27.32
70% finished 0.00196022 -0.01430537 29.47
80% finished 0.00215838 -0.01609988 31.13
90% finished 0.00214393 -0.01675201 36.71
100% finished 0.00267252 -0.01974093 39.33
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013020 -0.00361073 2.32
20% finished 0.00014673 -0.00433968 5.67
30% finished 0.00032861 -0.00532436 12.47
40% finished 0.00073586 -0.00684971 19.16
50% finished 0.00073744 -0.00785909 24.66
60% finished 0.00144620 -0.01192314 27.99
70% finished 0.00195596 -0.01430074 30.14
80% finished 0.00215390 -0.01609484 31.84
90% finished 0.00213942 -0.01674633 37.57
100% finished 0.00266705 -0.01973330 40.26
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013069 -0.00361253 2.31
20% finished 0.00014731 -0.00434202 5.54
30% finished 0.00033006 -0.00532598 12.23
40% finished 0.00073729 -0.00685112 18.77
50% finished 0.00073870 -0.00786065 24.17
60% finished 0.00144664 -0.01192381 27.43
70% finished 0.00195694 -0.01430363 29.56
80% finished 0.00215498 -0.01609777 31.21
90% finished 0.00214046 -0.01674996 36.78
100% finished 0.00266862 -0.01973869 39.39
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013028 -0.00360942 2.31
20% finished 0.00014688 -0.00433806 5.69
30% finished 0.00032955 -0.00532371 12.71
40% finished 0.00073754 -0.00684931 19.66
50% finished 0.00073917 -0.00785947 25.48
60% finished 0.00144946 -0.01192636 28.78
70% finished 0.00195947 -0.01430274 30.93
80% finished 0.00215756 -0.01609728 32.63
90% finished 0.00214315 -0.01674869 38.26
100% finished 0.00267125 -0.01973593 40.91
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013170 -0.00362758 2.34
20% finished 0.00014825 -0.00435769 5.65
30% finished 0.00033035 -0.00534461 12.77
40% finished 0.00073823 -0.00687168 19.67
50% finished 0.00073986 -0.00788251 25.25
60% finished 0.00144971 -0.01194898 28.56
70% finished 0.00195988 -0.01432672 30.73
80% finished 0.00215798 -0.01612123 32.41
90% finished 0.00214354 -0.01677327 38.15
100% finished 0.00267161 -0.01976086 40.77
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012928 -0.00359447 2.29
20% finished 0.00014594 -0.00432249 5.51
30% finished 0.00032924 -0.00530516 12.30
40% finished 0.00073655 -0.00682880 18.94
50% finished 0.00073796 -0.00783761 24.57
60% finished 0.00144625 -0.01190094 28.04
70% finished 0.00195634 -0.01427932 30.26
80% finished 0.00215435 -0.01607343 31.96
90% finished 0.00213986 -0.01672499 37.62
100% finished 0.00266802 -0.01971329 40.24
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013051 -0.00361379 2.29
20% finished 0.00014715 -0.00434280 5.55
30% finished 0.00033016 -0.00532769 12.35
40% finished 0.00073775 -0.00685320 19.11
50% finished 0.00073938 -0.00786319 24.79
60% finished 0.00144873 -0.01192889 28.12
70% finished 0.00195875 -0.01430605 30.25
80% finished 0.00215680 -0.01610055 31.93
90% finished 0.00214238 -0.01675197 37.59
100% finished 0.00267047 -0.01973953 40.26
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00360845 2.27
20% finished 0.00014707 -0.00433759 5.45
30% finished 0.00032947 -0.00532230 12.27
40% finished 0.00073707 -0.00684752 19.19
50% finished 0.00073848 -0.00785719 24.95
60% finished 0.00144726 -0.01192134 28.35
70% finished 0.00195752 -0.01430034 30.58
80% finished 0.00215558 -0.01609448 32.33
90% finished 0.00214107 -0.01674667 38.19
100% finished 0.00266922 -0.01973505 40.97
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012861 -0.00359719 2.29
20% finished 0.00014496 -0.00432306 5.50
30% finished 0.00032368 -0.00530219 12.28
40% finished 0.00072786 -0.00682394 19.04
50% finished 0.00072938 -0.00782740 24.63
60% finished 0.00143195 -0.01187028 27.85
70% finished 0.00193813 -0.01423892 29.98
80% finished 0.00213483 -0.01602713 31.70
90% finished 0.00212032 -0.01667887 37.54
100% finished 0.00264498 -0.01965818 40.27
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013244 -0.00362504 2.33
20% finished 0.00014932 -0.00435741 5.56
30% finished 0.00033609 -0.00534805 12.65
40% finished 0.00074716 -0.00687713 19.85
50% finished 0.00074867 -0.00789343 25.69
60% finished 0.00146433 -0.01198047 29.13
70% finished 0.00197844 -0.01436797 31.29
80% finished 0.00217785 -0.01616839 32.98
90% finished 0.00216344 -0.01682029 38.82
100% finished 0.00269503 -0.01981689 41.66
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013082 -0.00361470 2.30
20% finished 0.00014747 -0.00434447 5.52
30% finished 0.00032660 -0.00532577 12.20
40% finished 0.00072258 -0.00683593 18.70
50% finished 0.00072371 -0.00783526 24.11
60% finished 0.00139480 -0.01181570 27.37
70% finished 0.00188782 -0.01416913 29.56
80% finished 0.00207919 -0.01594473 31.35
90% finished 0.00206585 -0.01659895 37.29
100% finished 0.00258106 -0.01956639 40.07
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013014 -0.00360723 2.42
20% finished 0.00014672 -0.00433560 5.74
30% finished 0.00033284 -0.00532372 12.56
40% finished 0.00075182 -0.00686401 19.15
50% finished 0.00075376 -0.00788428 24.60
60% finished 0.00150110 -0.01203398 28.04
70% finished 0.00202808 -0.01443643 30.21
80% finished 0.00223275 -0.01624949 31.90
90% finished 0.00221719 -0.01689901 37.60
100% finished 0.00275783 -0.01990689 40.24
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361105 2.26
20% finished 0.00014710 -0.00434013 5.46
30% finished 0.00032979 -0.00532491 12.10
40% finished 0.00073734 -0.00685021 18.62
50% finished 0.00073886 -0.00785999 24.04
60% finished 0.00144777 -0.01192455 27.32
70% finished 0.00195784 -0.01430252 29.46
80% finished 0.00215587 -0.01609676 31.12
90% finished 0.00214141 -0.01674857 36.70
100% finished 0.00266948 -0.01973645 39.31
etrip=
7 -189.79129343 -189.79129342 0.00000001 0.00003490 0.00003930 0.00000328 0.00004603 0.00007926 0.00003236 7322.92
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013048 -0.00361106 2.25
20% finished 0.00014709 -0.00433998 5.43
30% finished 0.00032994 -0.00532442 12.05
40% finished 0.00073744 -0.00684934 18.53
50% finished 0.00073894 -0.00785917 23.93
60% finished 0.00144780 -0.01192385 27.18
70% finished 0.00195790 -0.01430203 29.34
80% finished 0.00215595 -0.01609645 31.02
90% finished 0.00214148 -0.01674827 37.01
100% finished 0.00266960 -0.01973639 39.75
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013051 -0.00361115 2.41
20% finished 0.00014712 -0.00434038 5.71
30% finished 0.00032965 -0.00532553 12.79
40% finished 0.00073725 -0.00685120 19.73
50% finished 0.00073878 -0.00786094 25.30
60% finished 0.00144774 -0.01192538 28.75
70% finished 0.00195777 -0.01430315 30.96
80% finished 0.00215578 -0.01609719 32.71
90% finished 0.00214133 -0.01674901 38.58
100% finished 0.00266934 -0.01973664 41.36
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361145 2.38
20% finished 0.00014718 -0.00434071 5.69
30% finished 0.00032997 -0.00532600 12.66
40% finished 0.00073733 -0.00685146 19.33
50% finished 0.00073883 -0.00786116 24.77
60% finished 0.00144708 -0.01192434 28.07
70% finished 0.00195677 -0.01430145 30.22
80% finished 0.00215469 -0.01609531 31.91
90% finished 0.00214027 -0.01674703 37.56
100% finished 0.00266806 -0.01973428 40.20
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013050 -0.00361079 2.29
20% finished 0.00014703 -0.00433968 5.54
30% finished 0.00032963 -0.00532400 12.29
40% finished 0.00073737 -0.00684915 18.85
50% finished 0.00073891 -0.00785904 24.29
60% finished 0.00144850 -0.01192503 27.57
70% finished 0.00195895 -0.01430388 29.71
80% finished 0.00215710 -0.01609851 31.38
90% finished 0.00214260 -0.01675042 36.95
100% finished 0.00267095 -0.01973894 39.57
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013078 -0.00361144 2.38
20% finished 0.00014746 -0.00434067 5.74
30% finished 0.00033097 -0.00532563 12.70
40% finished 0.00073886 -0.00685099 19.96
50% finished 0.00074032 -0.00786121 25.66
60% finished 0.00144952 -0.01192659 29.00
70% finished 0.00195997 -0.01430501 31.23
80% finished 0.00215811 -0.01609946 33.00
90% finished 0.00214367 -0.01675160 39.00
100% finished 0.00267221 -0.01974045 41.92
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013021 -0.00361083 2.44
20% finished 0.00014675 -0.00433979 5.87
30% finished 0.00032862 -0.00532447 12.90
40% finished 0.00073582 -0.00684976 19.73
50% finished 0.00073741 -0.00785912 25.37
60% finished 0.00144602 -0.01192286 28.77
70% finished 0.00195571 -0.01430038 31.01
80% finished 0.00215362 -0.01609441 32.72
90% finished 0.00213915 -0.01674591 38.53
100% finished 0.00266674 -0.01973282 41.21
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013070 -0.00361263 2.33
20% finished 0.00014732 -0.00434213 5.51
30% finished 0.00033007 -0.00532609 12.13
40% finished 0.00073725 -0.00685118 18.67
50% finished 0.00073866 -0.00786068 24.28
60% finished 0.00144646 -0.01192353 27.69
70% finished 0.00195669 -0.01430327 29.89
80% finished 0.00215470 -0.01609734 31.56
90% finished 0.00214019 -0.01674955 37.25
100% finished 0.00266830 -0.01973821 39.88
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013029 -0.00360952 2.33
20% finished 0.00014689 -0.00433818 5.59
30% finished 0.00032955 -0.00532382 12.29
40% finished 0.00073751 -0.00684937 18.99
50% finished 0.00073913 -0.00785950 24.51
60% finished 0.00144928 -0.01192608 27.81
70% finished 0.00195922 -0.01430237 29.95
80% finished 0.00215728 -0.01609685 31.63
90% finished 0.00214288 -0.01674828 37.23
100% finished 0.00267093 -0.01973545 39.88
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013171 -0.00362767 2.28
20% finished 0.00014827 -0.00435780 5.52
30% finished 0.00033036 -0.00534473 12.25
40% finished 0.00073819 -0.00687174 18.81
50% finished 0.00073982 -0.00788254 24.31
60% finished 0.00144952 -0.01194870 27.70
70% finished 0.00195964 -0.01432636 29.88
80% finished 0.00215771 -0.01612080 31.60
90% finished 0.00214327 -0.01677286 37.32
100% finished 0.00267130 -0.01976038 40.00
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012929 -0.00359457 2.26
20% finished 0.00014595 -0.00432260 5.46
30% finished 0.00032925 -0.00530527 12.08
40% finished 0.00073652 -0.00682886 18.59
50% finished 0.00073792 -0.00783764 24.00
60% finished 0.00144606 -0.01190066 27.26
70% finished 0.00195609 -0.01427896 29.40
80% finished 0.00215407 -0.01607300 31.06
90% finished 0.00213960 -0.01672458 36.64
100% finished 0.00266771 -0.01971281 39.25
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013052 -0.00361389 2.25
20% finished 0.00014717 -0.00434291 5.44
30% finished 0.00033017 -0.00532781 12.08
40% finished 0.00073772 -0.00685326 18.58
50% finished 0.00073934 -0.00786322 23.98
60% finished 0.00144855 -0.01192861 27.25
70% finished 0.00195851 -0.01430569 29.39
80% finished 0.00215653 -0.01610013 31.05
90% finished 0.00214212 -0.01675156 36.63
100% finished 0.00267016 -0.01973905 39.24
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013050 -0.00360855 2.26
20% finished 0.00014708 -0.00433770 5.44
30% finished 0.00032947 -0.00532242 12.07
40% finished 0.00073703 -0.00684758 18.56
50% finished 0.00073844 -0.00785722 23.97
60% finished 0.00144708 -0.01192106 27.23
70% finished 0.00195727 -0.01429998 29.36
80% finished 0.00215531 -0.01609405 31.03
90% finished 0.00214081 -0.01674626 36.61
100% finished 0.00266891 -0.01973457 39.22
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00012862 -0.00359728 2.26
20% finished 0.00014497 -0.00432317 5.44
30% finished 0.00032369 -0.00530230 12.06
40% finished 0.00072783 -0.00682400 18.54
50% finished 0.00072935 -0.00782743 23.95
60% finished 0.00143178 -0.01187001 27.22
70% finished 0.00193790 -0.01423858 29.36
80% finished 0.00213458 -0.01602672 31.02
90% finished 0.00212007 -0.01667848 36.60
100% finished 0.00264468 -0.01965773 39.21
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013245 -0.00362514 2.26
20% finished 0.00014934 -0.00435752 5.44
30% finished 0.00033609 -0.00534817 12.07
40% finished 0.00074712 -0.00687720 18.56
50% finished 0.00074864 -0.00789346 23.96
60% finished 0.00146414 -0.01198018 27.22
70% finished 0.00197819 -0.01436760 29.36
80% finished 0.00217758 -0.01616796 31.02
90% finished 0.00216317 -0.01681987 36.58
100% finished 0.00269472 -0.01981641 39.18
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013083 -0.00361480 2.25
20% finished 0.00014748 -0.00434458 5.44
30% finished 0.00032661 -0.00532588 12.12
40% finished 0.00072254 -0.00683599 18.61
50% finished 0.00072367 -0.00783529 24.02
60% finished 0.00139461 -0.01181541 27.29
70% finished 0.00188757 -0.01416876 29.42
80% finished 0.00207891 -0.01594429 31.07
90% finished 0.00206558 -0.01659852 36.64
100% finished 0.00258074 -0.01956589 39.25
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013015 -0.00360733 2.26
20% finished 0.00014673 -0.00433571 5.43
30% finished 0.00033285 -0.00532383 12.04
40% finished 0.00075179 -0.00686408 18.52
50% finished 0.00075373 -0.00788431 23.92
60% finished 0.00150092 -0.01203370 27.19
70% finished 0.00202784 -0.01443607 29.32
80% finished 0.00223248 -0.01624907 30.98
90% finished 0.00221693 -0.01689860 36.56
100% finished 0.00275752 -0.01990643 39.17
etrip=
PERCENTAGE OF AMPLITUDE SINGLE CONTRIBUTION DOUBLE CONTRIBUTION CPUTIME(TRIPLE)
10% finished 0.00013049 -0.00361108 2.25
20% finished 0.00014710 -0.00434015 5.43
30% finished 0.00032979 -0.00532495 12.05
40% finished 0.00073734 -0.00685024 18.54
50% finished 0.00073886 -0.00786002 23.93
60% finished 0.00144776 -0.01192457 27.19
70% finished 0.00195783 -0.01430254 29.33
80% finished 0.00215586 -0.01609678 30.97
90% finished 0.00214140 -0.01674859 36.53
100% finished 0.00266946 -0.01973646 39.14
etrip=
8 -189.79129342 -189.79129341 0.00000001 0.00000544 0.00000586 0.00000049 0.00001416 0.00001664 0.00000680 8414.71
END OF GEOMETRY OPTIMIZATION.
Current geometry (xyz format, in Angstrom)
6
DF-LUCCSD(T)/AUG-CC-PVDZ ENERGY=-189.79129341
C -1.2117971209 0.1194902396 -0.0000000000
H -1.9437665762 -0.7047244123 -0.0000000000
H -1.3039799369 0.7353042101 0.9094176796
H -1.3039799369 0.7353042101 -0.9094176796
O 0.0963143956 -0.5350467359 0.0000000000
O 1.0622476474 0.3896277423 -0.0000000000
**********************************************************************************************************************************
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 30.39 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 8 3.73 700 1000 520 2100 5600 6300 6301 6300(1)
GEOM BASIS MCVARS RHF GINFO DOMAINS TRIPL DOMAINS
PROGRAMS * TOTAL OPTG LUCCSD(T) HF INT
CPU TIMES * 8475.16 8414.72 58.45 1.68 0.12
REAL TIME * 9081.17 SEC
DISK USED * 500.07 MB
**********************************************************************************************************************************
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Occupation numbers read from record 2100.2 Type=RHF/RHF (state 1.1)
Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Redundancy group numbers read from rec 2100.2 Type=RHF/RHF (state 1.1)
DF-LUCCSD(T)/aug-cc-pVDZ//DF-LUCCSD(T)/aug-cc-pVDZ energy= -189.791293408952
OPTG(LUCCSD(T)) LUCCSD(T) DF-HF
-189.79129341 -189.79035281 -189.22590902
**********************************************************************************************************************************
Molpro calculation terminated
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